#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xo3 s ALA 2 N 0.00 3.36 0.08 -1.46 0.00 -1.26 -4.94 121.76 117.54 1xo3 s ALA 2 Ca 0.00 -0.77 -0.26 0.00 0.00 0.00 0.00 51.96 50.93 1xo3 s ALA 2 Cb 0.00 -1.70 -0.16 0.00 0.00 0.00 0.00 23.12 21.26 1xo3 s ALA 2 CO 0.00 0.40 1.67 0.00 0.00 0.00 0.00 175.76 177.83 1xo3 h ALA 3 N 5.88 -0.30 -1.19 0.00 0.00 -1.87 -3.36 119.26 118.42 1xo3 h ALA 3 Ca -0.44 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.40 1xo3 h ALA 3 Cb 1.19 0.12 0.00 0.00 0.00 0.00 0.00 17.79 19.09 1xo3 h ALA 3 CO 0.62 -0.66 0.00 -0.35 0.00 0.00 0.00 179.25 178.86 1xo3 n PRO 4 N -5.21 0.00 -3.66 0.00 -0.04 -1.26 -5.00 135.00 119.83 1xo3 n PRO 4 Ca -0.09 0.30 -0.15 0.00 -0.04 0.00 0.00 63.50 63.52 1xo3 n PRO 4 Cb 0.15 -1.04 -0.07 0.00 -0.04 0.00 0.00 33.50 32.49 1xo3 n PRO 4 CO 0.00 0.00 0.00 -0.48 -0.04 0.00 0.00 175.50 174.98 1xo3 s LEU 5 N -2.81 0.23 0.03 1.53 2.34 -1.26 -5.06 118.68 113.69 1xo3 s LEU 5 Ca 0.00 0.32 0.04 0.00 0.06 0.00 0.00 54.13 54.56 1xo3 s LEU 5 Cb 0.00 1.80 -0.02 0.00 -0.56 0.00 0.00 46.19 47.41 1xo3 s LEU 5 CO 0.00 -0.53 -0.12 0.00 -1.06 0.00 0.00 176.35 174.64 1xo3 s VAL 7 N -0.80 2.00 -0.08 0.00 -7.23 -1.00 -1.32 120.40 111.96 1xo3 s VAL 7 Ca 0.00 -2.22 0.04 0.00 -1.81 0.00 0.00 61.98 58.00 1xo3 s VAL 7 Cb -0.07 -2.42 0.00 0.00 0.56 0.00 0.00 36.38 34.45 1xo3 s VAL 7 CO 0.01 -0.33 -0.22 -0.75 -0.31 0.00 0.00 175.10 173.49 1xo3 s LYS 8 N -3.64 2.70 -0.16 4.82 2.20 0.77 -2.43 119.74 124.00 1xo3 s LYS 8 Ca 0.29 -0.80 -0.03 0.00 -0.36 0.00 0.00 55.97 55.07 1xo3 s LYS 8 Cb 0.01 -2.10 -0.02 0.00 -1.51 0.00 0.00 37.83 34.20 1xo3 s LYS 8 CO 0.13 0.19 -0.05 0.08 -0.36 0.00 0.00 175.35 175.35 1xo3 s VAL 9 N 0.29 3.78 0.09 4.02 1.01 0.49 0.58 120.40 130.66 1xo3 s VAL 9 Ca -0.15 -0.40 -0.06 0.00 0.00 0.00 0.00 61.98 61.38 1xo3 s VAL 9 Cb -0.17 -2.66 -0.02 0.00 0.00 0.00 0.00 36.38 33.54 1xo3 s VAL 9 CO 0.07 0.49 0.12 -0.70 0.00 0.00 0.00 175.10 175.08 1xo3 s GLU 10 N 0.46 0.83 -0.06 2.72 2.12 0.96 0.11 118.70 125.84 1xo3 s GLU 10 Ca -0.04 -1.12 0.03 0.00 0.36 0.00 0.00 54.97 54.20 1xo3 s GLU 10 Cb -0.14 0.30 -0.03 0.00 0.26 0.00 0.00 34.13 34.52 1xo3 s GLU 10 CO 0.03 -0.24 -0.14 -0.06 -0.54 0.00 0.00 175.26 174.31 1xo3 s PHE 11 N -3.91 2.72 0.00 5.30 0.08 -1.01 -0.63 117.98 120.52 1xo3 s PHE 11 Ca 0.09 -0.17 0.00 0.00 0.12 0.00 0.00 56.93 56.97 1xo3 s PHE 11 Cb 0.06 -1.65 0.00 0.00 -0.57 0.00 0.00 43.02 40.86 1xo3 s PHE 11 CO -0.08 0.17 0.00 0.41 -0.10 0.00 0.00 175.22 175.63 1xo3 n GLY 12 N 2.37 0.00 2.13 4.36 0.00 0.11 -4.74 105.19 109.43 1xo3 n GLY 12 Ca -0.17 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.75 1xo3 n GLY 12 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xo3 n GLY 13 N 1.91 2.58 2.80 -0.02 0.00 -0.96 -4.45 105.19 107.06 1xo3 n GLY 13 Ca 0.00 -0.93 -0.06 0.00 0.00 0.00 0.00 46.02 45.02 1xo3 n GLY 13 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xo3 n GLY 14 N 2.67 0.63 0.17 -0.02 0.00 -1.26 -3.37 105.19 104.01 1xo3 n GLY 14 Ca 0.34 -0.03 0.02 0.00 0.00 0.00 0.00 46.02 46.35 1xo3 n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xo3 h ALA 15 N 0.00 1.27 -0.15 4.61 0.00 -1.84 -2.82 119.26 120.34 1xo3 h ALA 15 Ca -0.13 -0.39 0.04 0.00 0.00 0.00 0.00 54.91 54.44 1xo3 h ALA 15 Cb 1.03 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 1xo3 h ALA 15 CO 0.19 0.54 0.12 1.05 0.00 0.00 0.00 179.25 181.14 1xo3 h GLU 16 N 0.00 0.00 0.00 0.00 4.11 -1.85 0.22 114.58 117.07 1xo3 h GLU 16 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 1xo3 h GLU 16 Cb 0.77 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.02 1xo3 h GLU 16 CO 0.06 0.00 0.00 -0.07 0.07 0.00 0.00 179.01 179.07 1xo3 h LEU 17 N 0.00 0.00 0.00 3.06 3.38 -1.82 0.50 115.31 120.43 1xo3 h LEU 17 Ca 0.07 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.04 1xo3 h LEU 17 Cb 0.30 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.05 1xo3 h LEU 17 CO -0.00 0.00 -0.09 -0.07 0.09 0.00 0.00 178.44 178.37 1xo3 h LEU 18 N 0.00 0.00 -3.00 1.67 3.38 -1.13 -3.25 115.31 112.97 1xo3 h LEU 18 Ca 0.00 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 1xo3 h LEU 18 Cb 0.21 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.96 1xo3 h LEU 18 CO 0.00 0.01 -0.19 0.49 0.09 0.00 0.00 178.44 178.84 1xo3 n PHE 19 N -2.68 0.00 0.00 1.13 3.72 0.14 -0.45 117.46 119.32 1xo3 n PHE 19 Ca 0.04 -1.19 0.00 0.00 -0.05 0.00 0.00 57.45 56.25 1xo3 n PHE 19 Cb 0.49 -0.19 0.00 0.00 -0.94 0.00 0.00 39.48 38.84 1xo3 n PHE 19 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1xo3 n ASP 20 N -1.32 0.00 0.00 4.37 2.03 -0.41 -3.38 116.55 117.84 1xo3 n ASP 20 Ca 0.17 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.48 1xo3 n ASP 20 Cb 0.66 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.06 1xo3 n ASP 20 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1xo3 n GLY 21 N -2.00 0.39 3.64 0.27 0.00 0.11 -4.85 105.19 102.75 1xo3 n GLY 21 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 1xo3 n GLY 21 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xo3 s VAL 22 N -1.25 4.93 -0.16 1.61 0.11 -1.22 -4.94 120.40 119.49 1xo3 s VAL 22 Ca 0.00 1.31 -0.15 0.00 -2.93 0.00 0.00 61.98 60.21 1xo3 s VAL 22 Cb 0.00 -4.01 -0.05 0.00 -1.53 0.00 0.00 36.38 30.79 1xo3 s VAL 22 CO 0.00 0.01 -0.29 0.29 -3.33 0.00 0.00 175.10 171.77 1xo3 n LYS 23 N 5.69 0.46 -2.67 1.54 5.02 -1.26 -4.72 118.16 122.23 1xo3 n LYS 23 Ca 0.02 0.23 -0.43 0.00 -2.02 0.00 0.00 58.31 56.11 1xo3 n LYS 23 Cb 0.49 -1.37 -0.02 0.00 -0.02 0.00 0.00 35.03 34.10 1xo3 n LYS 23 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 1xo3 s LYS 24 N -2.63 4.34 -0.18 1.97 2.20 -1.26 -2.42 119.74 121.76 1xo3 s LYS 24 Ca -0.24 1.38 0.00 0.00 -0.36 0.00 0.00 55.97 56.75 1xo3 s LYS 24 Cb 0.03 -3.59 0.04 0.00 -1.51 0.00 0.00 37.83 32.80 1xo3 s LYS 24 CO 0.36 -0.47 -0.08 -1.58 -0.36 0.00 0.00 175.35 173.22 1xo3 s HIS 25 N 2.59 2.12 0.03 4.03 5.65 0.30 -4.99 115.29 125.02 1xo3 s HIS 25 Ca 0.46 -1.38 -0.17 0.00 0.25 0.00 0.00 55.06 54.22 1xo3 s HIS 25 Cb -0.17 -1.51 -0.06 0.00 -1.18 0.00 0.00 32.58 29.67 1xo3 s HIS 25 CO 0.12 -0.69 0.50 -1.14 -0.65 0.00 0.00 174.74 172.88 1xo3 s GLN 26 N 1.50 4.10 -0.08 2.88 2.00 -1.26 -0.38 119.66 128.41 1xo3 s GLN 26 Ca -0.00 0.58 -0.03 0.00 -2.00 0.00 0.00 55.36 53.90 1xo3 s GLN 26 Cb -0.16 -3.25 0.05 0.00 0.80 0.00 0.00 33.01 30.45 1xo3 s GLN 26 CO -0.08 0.62 0.16 0.54 -0.50 0.00 0.00 175.29 176.03 1xo3 s VAL 27 N -0.94 -0.25 -0.09 1.34 0.11 -1.02 -4.96 120.40 114.59 1xo3 s VAL 27 Ca 0.27 0.34 -0.14 0.00 -2.93 0.00 0.00 61.98 59.51 1xo3 s VAL 27 Cb -0.18 -0.29 -0.05 0.00 -1.53 0.00 0.00 36.38 34.33 1xo3 s VAL 27 CO 0.16 0.14 0.35 0.00 -3.33 0.00 0.00 175.10 172.42 1xo3 s ALA 28 N 2.19 3.64 0.37 1.54 0.00 -1.26 -2.38 121.76 125.86 1xo3 s ALA 28 Ca 0.02 -0.34 -0.25 0.00 0.00 0.00 0.00 51.96 51.38 1xo3 s ALA 28 Cb -0.12 -2.39 -0.09 0.00 0.00 0.00 0.00 23.12 20.52 1xo3 s ALA 28 CO -0.06 0.27 1.06 -0.51 0.00 0.00 0.00 175.76 176.52 1xo3 s LEU 29 N -0.20 4.23 0.15 0.00 1.43 -1.09 -4.97 118.68 118.23 1xo3 s LEU 29 Ca 0.21 2.10 -0.16 0.00 -1.03 0.00 0.00 54.13 55.24 1xo3 s LEU 29 Cb -0.15 -4.05 0.03 0.00 0.03 0.00 0.00 46.19 42.05 1xo3 s LEU 29 CO 0.08 -0.42 1.79 -0.65 0.23 0.00 0.00 176.35 177.38 1xo3 h PRO 30 N 2.79 0.42 0.00 1.29 0.11 -1.97 -3.40 132.00 131.24 1xo3 h PRO 30 Ca -0.48 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1xo3 h PRO 30 Cb 1.22 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.23 1xo3 h PRO 30 CO 0.63 0.28 0.00 0.41 -0.21 0.00 0.00 178.00 179.11 1xo3 n GLY 31 N -1.20 1.95 0.84 -0.55 0.00 -1.26 -4.77 105.19 100.20 1xo3 n GLY 31 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 1xo3 n GLY 31 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1xo3 n GLN 32 N -0.45 0.00 -0.07 1.61 7.27 -1.26 -4.96 117.38 119.52 1xo3 n GLN 32 Ca 0.00 0.00 -0.11 0.00 0.07 0.00 0.00 57.00 56.96 1xo3 n GLN 32 Cb 0.00 0.00 -0.15 0.00 2.41 0.00 0.00 30.24 32.50 1xo3 n GLN 32 CO 0.00 0.00 0.00 0.39 0.07 0.00 0.00 177.06 177.52 1xo3 n GLU 33 N -1.63 0.67 -2.99 3.69 1.02 -1.26 -5.05 120.64 115.09 1xo3 n GLU 33 Ca 0.00 0.14 -0.13 0.00 -0.02 0.00 0.00 57.16 57.15 1xo3 n GLU 33 Cb 0.00 -1.63 0.01 0.00 -0.02 0.00 0.00 31.44 29.80 1xo3 n GLU 33 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1xo3 n GLU 34 N -2.97 -2.35 -0.45 3.49 -0.58 -1.26 -4.91 120.64 111.61 1xo3 n GLU 34 Ca -0.29 2.01 0.06 0.00 -0.42 0.00 0.00 57.16 58.52 1xo3 n GLU 34 Cb 1.09 -4.56 0.25 0.00 -0.57 0.00 0.00 31.44 27.65 1xo3 n GLU 34 CO 0.00 0.00 0.00 -0.35 -0.48 0.00 0.00 177.13 176.30 1xo3 n PRO 35 N -0.01 2.97 -1.03 3.49 -0.04 -1.26 -4.46 135.00 134.66 1xo3 n PRO 35 Ca 0.05 -1.98 -0.23 0.00 -0.04 0.00 0.00 63.50 61.30 1xo3 n PRO 35 Cb 0.44 -1.73 0.09 0.00 -0.04 0.00 0.00 33.50 32.25 1xo3 n PRO 35 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1xo3 n TRP 36 N 0.67 2.36 -1.01 0.54 5.03 -1.26 -4.75 117.44 119.02 1xo3 n TRP 36 Ca 0.18 -2.09 -0.33 0.00 3.03 0.00 0.00 57.50 58.29 1xo3 n TRP 36 Cb 0.68 -1.03 0.13 0.00 -1.03 0.00 0.00 31.31 30.06 1xo3 n TRP 36 CO 0.00 0.00 0.00 -0.25 -0.03 0.00 0.00 177.69 177.41 1xo3 n ASP 37 N -0.48 0.47 -0.29 -0.99 9.92 -1.26 -4.68 116.55 119.25 1xo3 n ASP 37 Ca 0.46 0.53 0.13 0.00 -0.53 0.00 0.00 54.79 55.39 1xo3 n ASP 37 Cb 0.94 -1.46 0.39 0.00 -0.64 0.00 0.00 41.12 40.35 1xo3 n ASP 37 CO 0.00 0.00 0.00 0.40 0.13 0.00 0.00 177.20 177.73 1xo3 h ILE 38 N -1.12 0.78 -0.27 0.53 1.08 -1.70 0.31 117.51 117.12 1xo3 h ILE 38 Ca -0.45 -0.23 0.06 0.00 -0.39 0.00 0.00 64.86 63.85 1xo3 h ILE 38 Cb 1.30 0.05 -0.06 0.00 -3.07 0.00 0.00 36.82 35.03 1xo3 h ILE 38 CO 0.44 0.12 -0.15 -0.09 -0.69 0.00 0.00 178.15 177.77 1xo3 h ARG 39 N 0.67 -0.12 0.00 2.37 1.12 -1.18 -1.94 114.38 115.30 1xo3 h ARG 39 Ca 0.49 0.01 -0.13 0.00 -1.11 0.00 0.00 59.98 59.23 1xo3 h ARG 39 Cb 0.84 0.03 -0.02 0.00 -0.01 0.00 0.00 29.97 30.81 1xo3 h ARG 39 CO -0.24 -0.08 -0.63 -0.91 -3.11 0.00 0.00 179.97 175.00 1xo3 h ASN 40 N -0.13 0.00 0.21 -3.80 2.35 -1.24 -3.03 115.58 109.95 1xo3 h ASN 40 Ca 0.14 0.00 -0.22 0.00 -0.55 0.00 0.00 56.30 55.68 1xo3 h ASN 40 Cb 0.35 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.72 1xo3 h ASN 40 CO -0.35 0.63 -0.87 -0.07 -1.65 0.00 0.00 177.43 175.12 1xo3 h LEU 41 N 0.00 0.62 -1.00 1.61 -0.00 -1.11 -0.78 115.31 114.64 1xo3 h LEU 41 Ca -0.01 -0.45 0.01 0.00 -0.00 0.00 0.00 57.88 57.43 1xo3 h LEU 41 Cb 1.23 -0.19 -0.05 0.00 -0.00 0.00 0.00 40.66 41.66 1xo3 h LEU 41 CO 0.08 1.24 0.64 0.25 -0.00 0.00 0.00 178.44 180.64 1xo3 h LEU 42 N 0.31 1.15 -0.35 1.67 5.85 -1.33 -0.17 115.31 122.43 1xo3 h LEU 42 Ca -0.07 -0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.58 1xo3 h LEU 42 Cb 1.49 -0.29 -0.01 0.00 0.37 0.00 0.00 40.66 42.21 1xo3 h LEU 42 CO 0.16 0.84 0.10 0.58 -0.34 0.00 0.00 178.44 179.79 1xo3 h VAL 43 N 1.34 1.21 -0.63 1.05 2.07 -1.36 0.96 116.25 120.90 1xo3 h VAL 43 Ca 0.36 -0.70 0.07 0.00 0.82 0.00 0.00 66.70 67.25 1xo3 h VAL 43 Cb -0.13 1.00 -0.06 0.00 -1.52 0.00 0.00 31.29 30.58 1xo3 h VAL 43 CO -0.07 0.24 0.31 -0.25 0.02 0.00 0.00 177.57 177.82 1xo3 h TRP 44 N 0.42 0.57 -0.13 1.57 2.91 -0.78 0.51 115.95 121.02 1xo3 h TRP 44 Ca 0.11 0.03 -0.14 0.00 1.13 0.00 0.00 58.89 60.02 1xo3 h TRP 44 Cb 0.27 -0.16 0.00 0.00 -0.51 0.00 0.00 29.16 28.76 1xo3 h TRP 44 CO 0.01 0.23 -0.45 0.82 -1.03 0.00 0.00 178.44 178.02 1xo3 h ILE 45 N 0.57 1.36 0.50 2.65 2.04 -0.60 -2.65 117.51 121.38 1xo3 h ILE 45 Ca 0.30 -1.75 -0.02 0.00 1.00 0.00 0.00 64.86 64.38 1xo3 h ILE 45 Cb 0.27 2.11 0.00 0.00 -0.74 0.00 0.00 36.82 38.46 1xo3 h ILE 45 CO -0.23 0.53 -0.24 0.50 0.00 0.00 0.00 178.15 178.71 1xo3 h LYS 46 N 0.14 -0.65 -0.08 2.37 3.64 0.13 0.39 116.57 122.51 1xo3 h LYS 46 Ca -0.02 0.04 -0.16 0.00 -1.27 0.00 0.00 60.65 59.24 1xo3 h LYS 46 Cb 1.08 0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 33.04 1xo3 h LYS 46 CO 0.10 -0.40 -0.65 0.87 -2.27 0.00 0.00 179.45 177.10 1xo3 h LYS 47 N -0.74 0.32 0.01 1.90 1.57 -1.02 -3.05 116.57 115.54 1xo3 h LYS 47 Ca -0.07 -0.23 -0.42 0.00 -1.87 0.00 0.00 60.65 58.06 1xo3 h LYS 47 Cb 0.55 0.04 -0.06 0.00 0.08 0.00 0.00 32.23 32.84 1xo3 h LYS 47 CO 0.11 0.86 -2.38 -1.71 -0.57 0.00 0.00 179.45 175.76 1xo3 n ASN 48 N -3.86 1.96 0.03 0.86 4.05 -1.00 -4.69 115.26 112.61 1xo3 n ASN 48 Ca -0.03 0.21 0.04 0.00 0.45 0.00 0.00 54.58 55.25 1xo3 n ASN 48 Cb 0.65 -0.73 -0.09 0.00 1.23 0.00 0.00 39.78 40.85 1xo3 n ASN 48 CO 0.00 0.00 0.00 -0.11 -3.05 0.00 0.00 177.26 174.10 1xo3 n LEU 49 N -3.97 0.59 -4.57 1.20 7.94 0.12 -4.83 117.00 113.49 1xo3 n LEU 49 Ca -0.49 0.25 -0.39 0.00 -1.11 0.00 0.00 56.01 54.26 1xo3 n LEU 49 Cb 0.90 0.07 -0.03 0.00 0.53 0.00 0.00 43.42 44.90 1xo3 n LEU 49 CO 0.13 0.07 1.88 -0.22 -1.11 0.00 0.00 177.39 178.14 1xo3 s LEU 50 N -5.39 3.42 0.06 -1.96 1.98 -0.31 -4.46 118.68 112.02 1xo3 s LEU 50 Ca -0.04 1.34 0.06 0.00 -2.89 0.00 0.00 54.13 52.60 1xo3 s LEU 50 Cb 0.10 -2.96 -0.23 0.00 0.66 0.00 0.00 46.19 43.75 1xo3 s LEU 50 CO 0.83 -2.41 1.06 0.11 -1.89 0.00 0.00 176.35 174.05 1xo3 h LYS 51 N 17.00 0.05 0.00 1.98 1.79 -1.08 -3.46 116.57 132.85 1xo3 h LYS 51 Ca -0.31 -0.08 0.00 0.00 -2.18 0.00 0.00 60.65 58.07 1xo3 h LYS 51 Cb 1.24 0.03 0.00 0.00 -1.58 0.00 0.00 32.23 31.92 1xo3 h LYS 51 CO 1.08 0.90 0.00 0.39 -1.08 0.00 0.00 179.45 180.74 1xo3 n GLU 52 N -3.29 0.04 -3.36 3.15 -0.58 -1.03 -5.05 120.64 110.52 1xo3 n GLU 52 Ca -0.07 0.00 -0.38 0.00 -0.42 0.00 0.00 57.16 56.29 1xo3 n GLU 52 Cb 0.99 0.00 -0.06 0.00 -0.57 0.00 0.00 31.44 31.80 1xo3 n GLU 52 CO 0.00 0.00 0.00 1.03 -0.48 0.00 0.00 177.13 177.68 1xo3 s ARG 53 N -2.93 4.29 0.00 3.49 0.52 -1.26 -4.96 118.95 118.10 1xo3 s ARG 53 Ca 0.00 0.41 0.02 0.00 -0.52 0.00 0.00 55.73 55.64 1xo3 s ARG 53 Cb 0.00 -3.41 0.08 0.00 0.52 0.00 0.00 34.95 32.14 1xo3 s ARG 53 CO 0.00 0.23 0.87 -2.30 0.02 0.00 0.00 175.30 174.12 1xo3 n PRO 54 N 3.43 0.02 0.26 3.54 -0.02 -1.26 -2.53 135.00 138.44 1xo3 n PRO 54 Ca -0.08 0.29 0.09 0.00 -2.02 0.00 0.00 63.50 61.77 1xo3 n PRO 54 Cb 0.52 -1.50 0.66 0.00 -0.02 0.00 0.00 33.50 33.15 1xo3 n PRO 54 CO 0.00 0.00 0.00 1.05 1.98 0.00 0.00 175.50 178.53 1xo3 h GLU 55 N 0.00 0.00 -0.00 -0.52 4.11 -1.93 0.11 114.58 116.35 1xo3 h GLU 55 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 1xo3 h GLU 55 Cb 0.02 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.27 1xo3 h GLU 55 CO 0.00 0.04 -0.55 1.47 0.07 0.00 0.00 179.01 180.04 1xo3 n LEU 56 N -4.35 0.98 0.00 3.06 -0.00 -1.05 -4.93 117.00 110.71 1xo3 n LEU 56 Ca -0.03 -0.30 -0.04 0.00 -0.00 0.00 0.00 56.01 55.64 1xo3 n LEU 56 Cb 0.13 -0.12 0.01 0.00 -0.00 0.00 0.00 43.42 43.44 1xo3 n LEU 56 CO 0.33 0.21 0.08 0.33 -0.00 0.00 0.00 177.39 178.34 1xo3 n PHE 57 N -1.06 -2.89 -1.84 1.47 7.35 0.02 -4.99 117.46 115.53 1xo3 n PHE 57 Ca 0.07 -0.43 -0.31 0.00 -0.76 0.00 0.00 57.45 56.03 1xo3 n PHE 57 Cb 0.36 -0.12 0.02 0.00 0.35 0.00 0.00 39.48 40.09 1xo3 n PHE 57 CO 0.00 0.00 0.00 0.96 -0.76 0.00 0.00 176.76 176.96 1xo3 s ILE 58 N 0.21 4.52 0.43 -2.13 -4.36 -1.26 -4.76 121.20 113.84 1xo3 s ILE 58 Ca 0.13 0.82 -0.24 0.00 -0.26 0.00 0.00 60.65 61.09 1xo3 s ILE 58 Cb -0.01 -3.78 -0.08 0.00 1.25 0.00 0.00 42.46 39.84 1xo3 s ILE 58 CO 0.08 -1.07 1.21 0.00 0.24 0.00 0.00 174.94 175.40 1xo3 s GLN 59 N -5.18 3.86 -1.14 0.37 1.03 -1.26 -4.71 119.66 112.62 1xo3 s GLN 59 Ca 0.56 1.90 -0.18 0.00 0.04 0.00 0.00 55.36 57.67 1xo3 s GLN 59 Cb -0.11 -2.56 -0.05 0.00 0.03 0.00 0.00 33.01 30.32 1xo3 s GLN 59 CO 0.54 -0.50 2.04 0.41 -2.54 0.00 0.00 175.29 175.24 1xo3 n GLY 60 N 0.58 3.24 0.00 2.60 0.00 -1.26 -3.12 105.19 107.23 1xo3 n GLY 60 Ca 0.06 -1.38 0.00 0.00 0.00 0.00 0.00 46.02 44.69 1xo3 n GLY 60 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1xo3 n ASP 61 N 7.51 0.00 0.00 1.61 -0.08 -1.26 -5.02 116.55 119.31 1xo3 n ASP 61 Ca 0.50 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.78 1xo3 n ASP 61 Cb 0.41 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.87 1xo3 n ASP 61 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 1xo3 n SER 62 N -1.14 0.00 -3.62 1.67 2.88 -1.18 -3.82 113.62 108.41 1xo3 n SER 62 Ca 0.00 0.00 -0.10 0.00 -1.33 0.00 0.00 58.87 57.44 1xo3 n SER 62 Cb 0.00 0.02 -0.04 0.00 -0.75 0.00 0.00 64.21 63.45 1xo3 n SER 62 CO 0.00 0.00 0.00 0.68 -1.23 0.00 0.00 175.04 174.49 1xo3 s VAL 63 N -0.06 0.04 0.75 2.46 -7.23 -1.26 -4.86 120.40 110.24 1xo3 s VAL 63 Ca 0.00 -0.52 -0.09 0.00 -1.81 0.00 0.00 61.98 59.57 1xo3 s VAL 63 Cb 0.00 -1.29 0.07 0.00 0.56 0.00 0.00 36.38 35.73 1xo3 s VAL 63 CO 0.00 -0.17 1.08 0.00 -0.31 0.00 0.00 175.10 175.70 1xo3 s ARG 64 N -3.82 2.05 0.30 4.82 1.70 -1.26 -4.22 118.95 118.52 1xo3 s ARG 64 Ca 0.05 -0.16 0.21 0.00 -0.47 0.00 0.00 55.73 55.36 1xo3 s ARG 64 Cb 0.00 -2.09 1.09 0.00 -0.57 0.00 0.00 34.95 33.38 1xo3 s ARG 64 CO -0.09 -1.41 1.64 -2.30 -1.08 0.00 0.00 175.30 172.07 1xo3 n PRO 65 N -3.08 0.14 -0.07 3.89 -0.02 -1.26 -2.92 135.00 131.68 1xo3 n PRO 65 Ca 0.08 0.60 -0.16 0.00 -2.02 0.00 0.00 63.50 62.00 1xo3 n PRO 65 Cb 0.61 -1.92 -0.13 0.00 -0.02 0.00 0.00 33.50 32.03 1xo3 n PRO 65 CO 0.00 0.00 0.00 0.78 1.98 0.00 0.00 175.50 178.26 1xo3 h GLY 66 N 0.35 0.03 -6.04 -1.23 0.00 -1.96 -3.45 103.07 90.78 1xo3 h GLY 66 Ca 0.00 -0.08 -0.60 0.00 0.00 0.00 0.00 47.33 46.66 1xo3 h GLY 66 CO 0.00 0.07 -0.39 -0.42 0.00 0.00 0.00 176.54 175.79 1xo3 s ILE 67 N -2.27 5.35 0.10 2.60 1.01 -1.15 -0.57 121.20 126.28 1xo3 s ILE 67 Ca -0.21 0.40 -0.00 0.00 0.00 0.00 0.00 60.65 60.84 1xo3 s ILE 67 Cb -0.01 -3.56 -0.04 0.00 0.01 0.00 0.00 42.46 38.86 1xo3 s ILE 67 CO 0.68 0.42 0.27 -0.76 0.00 0.00 0.00 174.94 175.55 1xo3 s LEU 68 N 0.38 4.33 -0.06 2.97 1.43 0.15 -4.16 118.68 123.71 1xo3 s LEU 68 Ca 0.13 0.32 0.04 0.00 -1.03 0.00 0.00 54.13 53.59 1xo3 s LEU 68 Cb -0.12 -3.04 0.00 0.00 0.03 0.00 0.00 46.19 43.06 1xo3 s LEU 68 CO 0.02 0.11 -0.18 -0.69 0.23 0.00 0.00 176.35 175.84 1xo3 s VAL 69 N -1.61 1.51 -0.30 -1.59 1.01 -1.25 0.77 120.40 118.93 1xo3 s VAL 69 Ca 0.36 -0.73 -0.20 0.00 0.00 0.00 0.00 61.98 61.42 1xo3 s VAL 69 Cb -0.12 -1.31 -0.01 0.00 0.00 0.00 0.00 36.38 34.93 1xo3 s VAL 69 CO 0.28 0.43 0.62 -0.76 0.00 0.00 0.00 175.10 175.67 1xo3 s LEU 70 N 0.27 4.13 -0.46 3.92 1.43 -0.24 -2.14 118.68 125.59 1xo3 s LEU 70 Ca -0.10 0.47 -0.25 0.00 -1.03 0.00 0.00 54.13 53.22 1xo3 s LEU 70 Cb -0.14 -2.81 0.03 0.00 0.03 0.00 0.00 46.19 43.30 1xo3 s LEU 70 CO 0.04 -0.45 0.89 -0.63 0.23 0.00 0.00 176.35 176.43 1xo3 s ILE 71 N 2.57 4.51 0.00 -0.59 -1.09 0.40 -1.68 121.20 125.32 1xo3 s ILE 71 Ca 0.25 0.64 0.00 0.00 -2.23 0.00 0.00 60.65 59.31 1xo3 s ILE 71 Cb -0.15 -4.41 0.00 0.00 -1.58 0.00 0.00 42.46 36.32 1xo3 s ILE 71 CO 0.11 -0.82 0.00 -0.46 -1.23 0.00 0.00 174.94 172.54 1xo3 n ASN 72 N 7.08 0.00 0.00 3.58 0.23 -0.57 -1.10 115.26 124.48 1xo3 n ASN 72 Ca 0.05 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.10 1xo3 n ASN 72 Cb 0.48 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.18 1xo3 n ASN 72 CO 0.00 0.00 0.00 -0.67 -0.93 0.00 0.00 177.26 175.66 1xo3 n ASP 73 N 0.97 0.00 -4.10 0.53 2.03 -1.25 -3.03 116.55 111.70 1xo3 n ASP 73 Ca 0.00 0.00 -0.18 0.00 0.52 0.00 0.00 54.79 55.13 1xo3 n ASP 73 Cb 0.00 0.00 -0.09 0.00 -0.72 0.00 0.00 41.12 40.31 1xo3 n ASP 73 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1xo3 s ALA 74 N 0.00 1.90 -0.32 -1.67 0.00 -0.26 -5.02 121.76 116.39 1xo3 s ALA 74 Ca 0.00 -1.77 -0.28 0.00 0.00 0.00 0.00 51.96 49.90 1xo3 s ALA 74 Cb 0.00 1.11 -0.02 0.00 0.00 0.00 0.00 23.12 24.21 1xo3 s ALA 74 CO 0.00 -0.49 1.81 -0.51 0.00 0.00 0.00 175.76 176.57 1xo3 s ASP 75 N -3.36 5.89 0.19 0.00 1.01 -1.26 -0.46 116.67 118.68 1xo3 s ASP 75 Ca 0.36 1.33 -0.16 0.00 0.71 0.00 0.00 52.55 54.79 1xo3 s ASP 75 Cb 0.06 -2.53 0.16 0.00 1.01 0.00 0.00 42.92 41.62 1xo3 s ASP 75 CO 0.16 -1.71 1.64 4.11 0.21 0.00 0.00 175.17 179.58 1xo3 h TRP 76 N 12.91 -0.39 -0.94 4.23 0.09 -1.77 -2.55 115.95 127.54 1xo3 h TRP 76 Ca -0.34 0.05 -0.00 0.00 0.09 0.00 0.00 58.89 58.68 1xo3 h TRP 76 Cb 1.17 0.25 -0.05 0.00 0.08 0.00 0.00 29.16 30.62 1xo3 h TRP 76 CO 0.96 -0.26 0.57 1.05 0.09 0.00 0.00 178.44 180.84 1xo3 h GLU 77 N -0.05 1.27 0.00 0.12 4.11 -1.90 0.16 114.58 118.29 1xo3 h GLU 77 Ca 0.24 -0.11 -0.01 0.00 0.07 0.00 0.00 59.36 59.55 1xo3 h GLU 77 Cb 0.42 -0.27 -0.00 0.00 0.50 0.00 0.00 28.75 29.40 1xo3 h GLU 77 CO -0.55 0.89 -0.06 -0.07 0.07 0.00 0.00 179.01 179.29 1xo3 h LEU 78 N 1.29 0.00 0.00 3.06 3.38 -1.90 -3.26 115.31 117.89 1xo3 h LEU 78 Ca 0.34 0.00 -0.29 0.00 0.09 0.00 0.00 57.88 58.02 1xo3 h LEU 78 Cb -0.06 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 40.64 1xo3 h LEU 78 CO -0.06 0.06 -1.98 0.18 0.09 0.00 0.00 178.44 176.73 1xo3 n LEU 79 N -3.14 0.45 0.00 1.67 4.32 -0.24 -4.97 117.00 115.08 1xo3 n LEU 79 Ca 0.02 0.21 0.00 0.00 -0.02 0.00 0.00 56.01 56.22 1xo3 n LEU 79 Cb 0.45 0.29 0.00 0.00 -1.62 0.00 0.00 43.42 42.54 1xo3 n LEU 79 CO 0.32 0.38 0.00 0.61 -1.22 0.00 0.00 177.39 177.48 1xo3 n GLY 80 N 1.60 0.99 7.00 -0.72 0.00 0.12 -5.04 105.19 109.14 1xo3 n GLY 80 Ca -0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.80 1xo3 n GLY 80 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1xo3 n GLU 81 N 0.00 0.00 -0.35 1.61 0.28 0.32 -2.16 120.64 120.35 1xo3 n GLU 81 Ca 0.00 0.00 0.01 0.00 -0.16 0.00 0.00 57.16 57.01 1xo3 n GLU 81 Cb 0.00 0.00 0.07 0.00 1.43 0.00 0.00 31.44 32.94 1xo3 n GLU 81 CO 0.00 0.00 0.00 1.37 -0.16 0.00 0.00 177.13 178.34 1xo3 h LEU 82 N 0.00 -1.19 -6.63 -1.84 -0.00 -1.88 -2.86 115.31 100.91 1xo3 h LEU 82 Ca 0.00 0.29 -0.79 0.00 -0.00 0.00 0.00 57.88 57.39 1xo3 h LEU 82 Cb 0.00 0.67 -0.22 0.00 -0.00 0.00 0.00 40.66 41.11 1xo3 h LEU 82 CO 0.00 -0.30 1.37 -0.67 -0.00 0.00 0.00 178.44 178.84 1xo3 n ASP 83 N -5.52 6.04 -4.52 0.17 2.03 -0.92 -1.02 116.55 112.82 1xo3 n ASP 83 Ca 0.11 -3.30 -0.34 0.00 0.52 0.00 0.00 54.79 51.78 1xo3 n ASP 83 Cb 0.42 -1.35 -0.12 0.00 -0.72 0.00 0.00 41.12 39.36 1xo3 n ASP 83 CO 0.00 0.00 0.00 -0.31 -1.92 0.00 0.00 177.20 174.97 1xo3 s TYR 84 N -1.58 3.00 -0.88 -0.67 2.02 -1.08 -4.90 117.35 113.27 1xo3 s TYR 84 Ca 0.36 -0.23 0.02 0.00 -0.37 0.00 0.00 57.07 56.85 1xo3 s TYR 84 Cb 0.08 -1.89 0.13 0.00 -0.40 0.00 0.00 41.96 39.89 1xo3 s TYR 84 CO 0.05 0.06 0.70 0.00 -1.57 0.00 0.00 175.55 174.79 1xo3 n GLN 85 N 3.18 1.63 -1.48 -0.62 0.00 -1.26 -4.05 117.38 114.77 1xo3 n GLN 85 Ca -0.18 -0.51 0.03 0.00 0.00 0.00 0.00 57.00 56.35 1xo3 n GLN 85 Cb 0.53 -1.62 -0.02 0.00 0.00 0.00 0.00 30.24 29.13 1xo3 n GLN 85 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.06 178.34 1xo3 n LEU 86 N 0.10 -1.50 -4.45 2.61 7.99 -1.26 -4.99 117.00 115.50 1xo3 n LEU 86 Ca 0.04 2.66 -0.23 0.00 -0.01 0.00 0.00 56.01 58.48 1xo3 n LEU 86 Cb 0.40 -2.95 -0.10 0.00 -0.11 0.00 0.00 43.42 40.66 1xo3 n LEU 86 CO 0.05 -1.01 -0.41 -1.10 -1.51 0.00 0.00 177.39 173.41 1xo3 s GLN 87 N -5.17 1.61 0.15 3.23 1.11 -1.26 -5.11 119.66 114.23 1xo3 s GLN 87 Ca 0.00 -1.79 -0.30 0.00 0.01 0.00 0.00 55.36 53.28 1xo3 s GLN 87 Cb 0.00 -1.41 -0.07 0.00 -1.01 0.00 0.00 33.01 30.52 1xo3 s GLN 87 CO 0.00 0.15 1.17 0.16 0.01 0.00 0.00 175.29 176.78 1xo3 s ASP 88 N -3.48 7.13 -1.46 5.90 -4.77 -1.26 -2.90 116.67 115.83 1xo3 s ASP 88 Ca 0.29 2.14 -0.11 0.00 -3.30 0.00 0.00 52.55 51.57 1xo3 s ASP 88 Cb 0.01 -2.60 0.05 0.00 -1.09 0.00 0.00 42.92 39.29 1xo3 s ASP 88 CO 0.13 -0.36 1.05 0.00 0.70 0.00 0.00 175.17 176.68 1xo3 n GLN 89 N 2.86 -6.40 -2.05 2.11 3.00 -0.43 -4.93 117.38 111.53 1xo3 n GLN 89 Ca 0.05 0.69 -0.42 0.00 -0.01 0.00 0.00 57.00 57.30 1xo3 n GLN 89 Cb 0.45 -5.63 -0.03 0.00 0.00 0.00 0.00 30.24 25.04 1xo3 n GLN 89 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.06 176.55 1xo3 s ASP 90 N -3.39 6.70 -0.70 1.08 1.01 -1.14 -4.85 116.67 115.38 1xo3 s ASP 90 Ca 0.59 2.20 -0.19 0.00 0.71 0.00 0.00 52.55 55.86 1xo3 s ASP 90 Cb -0.28 -2.54 0.11 0.00 1.01 0.00 0.00 42.92 41.22 1xo3 s ASP 90 CO 0.79 -0.89 0.84 -0.55 0.21 0.00 0.00 175.17 175.57 1xo3 s SER 91 N 3.05 6.33 -0.49 0.27 0.15 -1.17 -0.16 113.70 121.67 1xo3 s SER 91 Ca 0.71 -1.61 -0.21 0.00 0.70 0.00 0.00 55.95 55.55 1xo3 s SER 91 Cb -0.33 -2.33 0.04 0.00 -1.71 0.00 0.00 66.02 61.69 1xo3 s SER 91 CO 0.28 -1.11 0.71 -0.63 1.20 0.00 0.00 173.24 173.69 1xo3 s ILE 92 N 2.68 4.74 -0.15 6.45 -1.09 0.20 -1.51 121.20 132.51 1xo3 s ILE 92 Ca 0.18 -0.09 -0.00 0.00 -2.23 0.00 0.00 60.65 58.51 1xo3 s ILE 92 Cb -0.18 -4.33 -0.01 0.00 -1.58 0.00 0.00 42.46 36.37 1xo3 s ILE 92 CO 0.02 -0.81 -0.13 -0.22 -1.23 0.00 0.00 174.94 172.56 1xo3 s LEU 93 N 3.02 2.61 -0.34 2.97 0.20 -0.67 -0.03 118.68 126.44 1xo3 s LEU 93 Ca 0.21 -0.40 -0.21 0.00 0.69 0.00 0.00 54.13 54.42 1xo3 s LEU 93 Cb -0.16 -1.60 0.00 0.00 -0.43 0.00 0.00 46.19 44.01 1xo3 s LEU 93 CO 0.16 0.11 0.68 -0.36 -0.29 0.00 0.00 176.35 176.65 1xo3 s PHE 94 N 0.65 3.16 -0.32 5.38 0.40 0.20 -1.08 117.98 126.37 1xo3 s PHE 94 Ca -0.07 0.49 0.02 0.00 -0.60 0.00 0.00 56.93 56.76 1xo3 s PHE 94 Cb -0.16 -3.16 0.08 0.00 0.51 0.00 0.00 43.02 40.30 1xo3 s PHE 94 CO 0.02 -0.60 0.02 0.42 0.70 0.00 0.00 175.22 175.79 1xo3 s ILE 95 N 2.78 2.54 -0.29 0.64 -1.09 0.23 -0.71 121.20 125.30 1xo3 s ILE 95 Ca 0.27 -1.95 -0.29 0.00 -2.23 0.00 0.00 60.65 56.44 1xo3 s ILE 95 Cb -0.14 -2.68 -0.00 0.00 -1.58 0.00 0.00 42.46 38.05 1xo3 s ILE 95 CO 0.14 -0.38 1.34 -0.55 -1.23 0.00 0.00 174.94 174.26 1xo3 s SER 96 N 1.17 6.63 0.00 3.58 0.15 -1.22 0.35 113.70 124.36 1xo3 s SER 96 Ca 0.03 1.27 0.21 0.00 0.70 0.00 0.00 55.95 58.15 1xo3 s SER 96 Cb -0.20 -2.54 0.53 0.00 -1.71 0.00 0.00 66.02 62.10 1xo3 s SER 96 CO -0.05 -1.10 1.45 1.07 1.20 0.00 0.00 173.24 175.80 1xo3 n THR 97 N 6.23 0.48 0.26 6.45 5.66 0.27 -3.83 114.28 129.80 1xo3 n THR 97 Ca 0.15 -0.64 0.12 0.00 -3.05 0.00 0.00 64.05 60.63 1xo3 n THR 97 Cb 0.46 0.66 0.71 0.00 -1.55 0.00 0.00 70.33 70.62 1xo3 n THR 97 CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 175.07 171.95 1xo3 h LEU 98 N 3.56 0.00 -6.91 1.09 3.38 -1.88 -3.36 115.31 111.19 1xo3 h LEU 98 Ca 0.00 0.00 -0.53 0.00 0.09 0.00 0.00 57.88 57.44 1xo3 h LEU 98 Cb 0.79 0.00 -0.40 0.00 0.09 0.00 0.00 40.66 41.14 1xo3 h LEU 98 CO 0.00 0.11 -0.77 -1.38 0.09 0.00 0.00 178.44 176.49 1xo3 s HIS 99 N -4.37 0.56 -0.12 1.13 -3.43 -1.25 -4.98 115.29 102.83 1xo3 s HIS 99 Ca -0.03 -0.94 0.08 0.00 -0.80 0.00 0.00 55.06 53.37 1xo3 s HIS 99 Cb 0.14 -1.01 -0.23 0.00 -1.43 0.00 0.00 32.58 30.05 1xo3 s HIS 99 CO 0.60 -0.78 0.35 0.41 -2.00 0.00 0.00 174.74 173.31 1xo3 n GLY 100 N 5.18 -0.82 0.00 -1.38 0.00 -1.26 -4.91 105.19 102.00 1xo3 n GLY 100 Ca -0.06 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.78 1xo3 n GLY 100 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93